9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione

C27H40O4 — CID 85088866

IUPAC9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione
SMILESCC(C)CCC1OC(O)C23CCC4C(CCC5=CC(=O)CCC54C)C2CC(=O)C3C1C
InChIInChI=1S/C27H40O4/c1-15(2)5-8-23-16(3)24-22(29)14-21-19-7-6-17-13-18(28)9-11-26(17,4)20(19)10-12-27(21,24)25(30)31-23/h13,15-16,19-21,23-25,30H,5-12,14H2,1-4H3
InChIKeyLTBDUCFISYPQDN-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.08
Rot. Bonds3

About 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione

9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione (PubChem CID 85088866) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione.

Molecular Properties

Compound Name9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione
PubChem CID85088866
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione
SMILESCC(C)CCC1OC(O)C23CCC4C(CCC5=CC(=O)CCC54C)C2CC(=O)C3C1C
InChIInChI=1S/C27H40O4/c1-15(2)5-8-23-16(3)24-22(29)14-21-19-7-6-17-13-18(28)9-11-26(17,4)20(19)10-12-27(21,24)25(30)31-23/h13,15-16,19-21,23-25,30H,5-12,14H2,1-4H3
InChIKeyLTBDUCFISYPQDN-UHFFFAOYSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione?
The IUPAC name of 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione (CID 85088866) is 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione.
What is the SMILES notation for 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione?
The canonical SMILES for 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione is CC(C)CCC1OC(O)C23CCC4C(CCC5=CC(=O)CCC54C)C2CC(=O)C3C1C.
What is the InChIKey of 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione?
The InChIKey is LTBDUCFISYPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-15(2)5-8-23-16(3)24-22(29)14-21-19-7-6-17-13-18(28)9-11-26(17,4)20(19)10-12-27(21,24)25(30)31-23/h13,15-16,19-21,23-25,30H,5-12,14H2,1-4H3.
What are the key properties of 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione?
9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione has a molecular weight of 428.61 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6,14-dimethyl-7-(3-methylbutyl)-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-ene-4,17-dione is sourced from PubChem (CID 85088866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).